CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193960_s0_p0 (2536518)

Formula C₁₇H₂₂N₄O₅

MW 362.38

InChIKey CKKKMRTWEMXJKK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.37

logP 2.1517

PSA 123.94

MR 97.3992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.17045

PM7_Total_Energy_ev -4604.74145

PM7_Electronic_Energy_ev -36166.58368

PM7_Dipole_Debye 5.44681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.105

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 365.89

PM7_COSMO_Volue_cubic_ang 421.11

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.105

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 2.5389184470556816

OPENEYE_Name (1~{R},3~{S})-1-[[5-(2-amino-4,5-dimethoxy-phenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid

SMILES c1c(c(cc(c1OC)OC)N)c2nnc(o2)CN3CCCC(C3)C(=O)O

Canonical_SMILES COc1cc(N)c(cc1OC)c1nnc(o1)CN1CCC[C@@H](C1)C(=O)O

InChI 1/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/t10-/m0/s1

AuxInfo 1/1/N:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,22,24,25,26,23/E:(22,23)/F:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,24,22,25,26,23/rA:48cCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s9s11s13;;;s8;d7;d8s18;s12s13s17;s4;d9;s7s8;s9;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s24;/rC:-.6752,7.2729,0;-2.67,7.0699,0;-1.0862,6.3612,0;-2.0807,6.2556,0;-1.2645,8.0871,0;-2.265,7.9898,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.1415,9.0985,0;-2.4429,9.7127,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;-2.4877,5.3422,0;3.2333,.0331,0;-.8111,4.596,0;2.9341,1.7391,0;-.8535,8.9987,0;-2.8513,8.7999,0;-.1777,7.3235,0;-3.1672,7.0171,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.1914,8.601,0;.0917,9.596,0;.6391,9.1484,0;-1.9865,9.5085,0;-2.8993,9.9169,0;-2.2387,10.1691,0;.5,3.0104,0;-.5,3.0104,0;-2.985,5.2901,0;-2.194,4.9376,0;3.4266,1.8254,0;

Duplicates CHEMBL5193960_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.sdf

Formula	C₁₇H₂₂N₄O₅
MW	362.38
InChIKey	CKKKMRTWEMXJKK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.37
logP	2.1517
PSA	123.94
MR	97.3992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.17045
PM7_Total_Energy_ev	-4604.74145
PM7_Electronic_Energy_ev	-36166.58368
PM7_Dipole_Debye	5.44681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.105
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	365.89
PM7_COSMO_Volue_cubic_ang	421.11
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.105
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	2.5389184470556816
OPENEYE_Name	(1~{R},3~{S})-1-[[5-(2-amino-4,5-dimethoxy-phenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylic acid
SMILES	c1c(c(cc(c1OC)OC)N)c2nnc(o2)CN3CCCC(C3)C(=O)O
Canonical_SMILES	COc1cc(N)c(cc1OC)c1nnc(o1)CN1CCC[C@@H](C1)C(=O)O
InChI	1/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C17H22N4O5/c1-24-13-6-11(12(18)7-14(13)25-2)16-20-19-15(26-16)9-21-5-3-4-10(8-21)17(22)23/h6-7,10H,3-5,8-9,18H2,1-2H3,(H,22,23)/t10-/m0/s1
AuxInfo	1/1/N:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,22,24,25,26,23/E:(22,23)/F:15,16,10,11,12,1,2,13,17,14,3,4,5,6,8,7,9,21,19,18,20,24,22,25,26,23/rA:48cCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s10;s10;;s9s11s13;;;s8;d7;d8s18;s12s13s17;s4;d9;s7s8;s9;s5s15;s6s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s24;/rC:-.6752,7.2729,0;-2.67,7.0699,0;-1.0862,6.3612,0;-2.0807,6.2556,0;-1.2645,8.0871,0;-2.265,7.9898,0;-.4999,5.5511,0;0,4.0104,0;2.5912,.7997,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.1415,9.0985,0;-2.4429,9.7127,0;0,3.0104,0;.5017,5.5483,0;.8107,4.5957,0;0,2.0104,0;-2.4877,5.3422,0;3.2333,.0331,0;-.8111,4.596,0;2.9341,1.7391,0;-.8535,8.9987,0;-2.8513,8.7999,0;-.1777,7.3235,0;-3.1672,7.0171,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.1914,8.601,0;.0917,9.596,0;.6391,9.1484,0;-1.9865,9.5085,0;-2.8993,9.9169,0;-2.2387,10.1691,0;.5,3.0104,0;-.5,3.0104,0;-2.985,5.2901,0;-2.194,4.9376,0;3.4266,1.8254,0;
Duplicates	CHEMBL5193960_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193960_s0_p0.sdf